N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C19H20N8O3 — CID 90600295

IUPACN-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H20N8O3/c1-13-8-15(27(29)30)2-3-16(13)24-19(28)14-4-6-25(7-5-14)17-9-18(22-11-21-17)26-12-20-10-23-26/h2-3,8-12,14H,4-7H2,1H3,(H,24,28)
InChIKeyPADHNKQJOYXPGL-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.13
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600295) has the molecular formula C19H20N8O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90600295
Molecular FormulaC19H20N8O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H20N8O3/c1-13-8-15(27(29)30)2-3-16(13)24-19(28)14-4-6-25(7-5-14)17-9-18(22-11-21-17)26-12-20-10-23-26/h2-3,8-12,14H,4-7H2,1H3,(H,24,28)
InChIKeyPADHNKQJOYXPGL-UHFFFAOYSA-N
XLogP2.13
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600388
N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810857
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600330
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(2-methyl-4-nitrophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363727

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600295) is N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is PADHNKQJOYXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3/c1-13-8-15(27(29)30)2-3-16(13)24-19(28)14-4-6-25(7-5-14)17-9-18(22-11-21-17)26-12-20-10-23-26/h2-3,8-12,14H,4-7H2,1H3,(H,24,28).
What are the key properties of N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).